4-(1-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-yl)morpholine

• ChemBase编号: 455236
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12n(nc(c1)CN1CC(N3CCOCC3)CC1)CCCN(C2)Cc1cocc1
• Canonical SMILES: O1CCN(CC1)C1CCN(C1)Cc1nn2c(c1)CN(CCC2)Cc1cocc1
• InChI: InChI=1S/C21H31N5O2/c1-4-23(13-18-3-9-28-17-18)16-21-12-19(22-26(21)5-1)14-24-6-2-20(15-24)25-7-10-27-11-8-25/h3,9,12,17,20H,1-2,4-8,10-11,13-16H2
• InChIKey: RFNZSWMUQAXDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(furan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[5-(furan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrrolidin-3-yl)morpholine
• 别名: 5-(3-furylmethyl)-2-{[3-(4-morpholinyl)-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.760669
• LogD (pH = 7.4): 0.19614753
• Log P: 0.7868718
• 摩尔折射率: 121.0847 cm^3
• 极化性: 42.37406 Å^3
• 极化表面积: 49.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.87
• LOG S: -0.26
• 极化表面积: 49.91 Å^2
• 可自由旋转的化学键: 5